[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID: 101634855
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H84O19 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 |
| Inchi Key | PTVMWMUODZCOFZ-DHZLCZSBSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | calotroposide e |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, C[C@H](OC)OC, cC(=O)OC |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Exact Mass | 1060.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1060.56 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1061.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H84O19/c1-29-47(58)37(63-8)24-44(67-29)73-49-31(3)69-46(26-39(49)65-10)75-50-32(4)70-45(27-40(50)66-11)74-48-30(2)68-43(25-38(48)64-9)71-36-18-19-52(6)35(23-36)17-20-55(61)41(52)28-42(72-51(59)34-15-13-12-14-16-34)53(7)54(60,33(5)57)21-22-56(53,55)62/h12-17,29-32,36-50,58,60-62H,18-28H2,1-11H3/t29-,30-,31-,32-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,52+,53-,54-,55+,56-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145